N-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide

C14H13BrFN5O5S — CID 59148391

IUPACN-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C14H13BrFN5O5S/c1-27(23,24)17-6-2-3-11-12(19-26-18-11)13-20-25-14(22)21(13)8-4-5-10(16)9(15)7-8/h4-5,7,17H,2-3,6H2,1H3
InChIKeyZFLUTZWMDIRZTO-UHFFFAOYSA-N
MW462.26 g/mol
LogP1.26
Rot. Bonds7

About N-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide

N-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide (PubChem CID 59148391) has the molecular formula C14H13BrFN5O5S and a molecular weight of 462.26 g/mol. Its IUPAC name is N-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide
PubChem CID59148391
Molecular FormulaC14H13BrFN5O5S
Molecular Weight462.26 g/mol
Exact Mass460.98
IUPAC NameN-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1
InChIInChI=1S/C14H13BrFN5O5S/c1-27(23,24)17-6-2-3-11-12(19-26-18-11)13-20-25-14(22)21(13)8-4-5-10(16)9(15)7-8/h4-5,7,17H,2-3,6H2,1H3
InChIKeyZFLUTZWMDIRZTO-UHFFFAOYSA-N
XLogP1.26
TPSA133.12 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.26
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide?
The IUPAC name of N-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide (CID 59148391) is N-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide is CS(=O)(=O)NCCCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Br)c1.
What is the InChIKey of N-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide?
The InChIKey is ZFLUTZWMDIRZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN5O5S/c1-27(23,24)17-6-2-3-11-12(19-26-18-11)13-20-25-14(22)21(13)8-4-5-10(16)9(15)7-8/h4-5,7,17H,2-3,6H2,1H3.
What are the key properties of N-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide?
N-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide has a molecular weight of 462.26 g/mol, XLogP of 1.26, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[4-(3-bromo-4-fluorophenyl)-5-oxo-1,2,4-oxadiazol-3-yl]-1,2,5-oxadiazol-3-yl]propyl]methanesulfonamide is sourced from PubChem (CID 59148391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).